5-[(3,3-dimethylbutylamino)methyl]thiophene-3-carboxamide

C12H20N2OS — CID 115735473

IUPAC5-[(3,3-dimethylbutylamino)methyl]thiophene-3-carboxamide
SMILESCC(C)(C)CCNCc1cc(C(N)=O)cs1
InChIInChI=1S/C12H20N2OS/c1-12(2,3)4-5-14-7-10-6-9(8-16-10)11(13)15/h6,8,14H,4-5,7H2,1-3H3,(H2,13,15)
InChIKeyHZXSAPJPMZMJCL-UHFFFAOYSA-N
MW240.37 g/mol
LogP2.37
Rot. Bonds5

About 5-[(3,3-dimethylbutylamino)methyl]thiophene-3-carboxamide

5-[(3,3-dimethylbutylamino)methyl]thiophene-3-carboxamide (PubChem CID 115735473) has the molecular formula C12H20N2OS and a molecular weight of 240.37 g/mol. Its IUPAC name is 5-[(3,3-dimethylbutylamino)methyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[(3,3-dimethylbutylamino)methyl]thiophene-3-carboxamide
PubChem CID115735473
Molecular FormulaC12H20N2OS
Molecular Weight240.37 g/mol
Exact Mass240.13
IUPAC Name5-[(3,3-dimethylbutylamino)methyl]thiophene-3-carboxamide
SMILESCC(C)(C)CCNCc1cc(C(N)=O)cs1
InChIInChI=1S/C12H20N2OS/c1-12(2,3)4-5-14-7-10-6-9(8-16-10)11(13)15/h6,8,14H,4-5,7H2,1-3H3,(H2,13,15)
InChIKeyHZXSAPJPMZMJCL-UHFFFAOYSA-N
XLogP2.37
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[(4,4,4-trifluorobutylamino)methyl]thiophene-3-carboxamide
CID 81463264
5-(butylaminomethyl)thiophene-3-carboxamide
CID 79606629
5-[(2-methylsulfinylethylamino)methyl]thiophene-3-carboxamide
CID 115735679
tert-butyl N-[3-[(4-carbamoylthiophen-2-yl)methylamino]propyl]carbamate
CID 103801906
5-[[2-(2-methylpropanoylamino)ethylamino]methyl]thiophene-3-carboxamide
CID 79606126
5-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]thiophene-3-carboxamide
CID 79614227
5-[(3-butoxypropylamino)methyl]thiophene-3-carboxamide
CID 115735466
5-[(2,3-dimethylbutylamino)methyl]thiophene-3-carboxamide
CID 79613545
5-[[(3-hydroxy-4-methoxybutyl)amino]methyl]thiophene-3-carboxamide
CID 103876396
tert-butyl N-[(E)-4-[(4-carbamoylthiophen-2-yl)methylamino]but-2-enyl]carbamate
CID 107252829
5-[(3,4-dimethylanilino)methyl]thiophene-3-carboxamide
CID 79605741
5-[[[2-[ethyl(methyl)amino]-2-oxoethyl]amino]methyl]thiophene-3-carboxamide
CID 104923448

Frequently Asked Questions

What is the IUPAC name of 5-[(3,3-dimethylbutylamino)methyl]thiophene-3-carboxamide?
The IUPAC name of 5-[(3,3-dimethylbutylamino)methyl]thiophene-3-carboxamide (CID 115735473) is 5-[(3,3-dimethylbutylamino)methyl]thiophene-3-carboxamide.
What is the SMILES notation for 5-[(3,3-dimethylbutylamino)methyl]thiophene-3-carboxamide?
The canonical SMILES for 5-[(3,3-dimethylbutylamino)methyl]thiophene-3-carboxamide is CC(C)(C)CCNCc1cc(C(N)=O)cs1.
What is the InChIKey of 5-[(3,3-dimethylbutylamino)methyl]thiophene-3-carboxamide?
The InChIKey is HZXSAPJPMZMJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2OS/c1-12(2,3)4-5-14-7-10-6-9(8-16-10)11(13)15/h6,8,14H,4-5,7H2,1-3H3,(H2,13,15).
What are the key properties of 5-[(3,3-dimethylbutylamino)methyl]thiophene-3-carboxamide?
5-[(3,3-dimethylbutylamino)methyl]thiophene-3-carboxamide has a molecular weight of 240.37 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,3-dimethylbutylamino)methyl]thiophene-3-carboxamide is sourced from PubChem (CID 115735473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).